Crystallography Open Database

Information card for entry 4336520

Preview

Coordinates	4336520.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 N O2 Pt
Calculated formula	C28 H29 N O2 Pt
SMILES	[Pt]12(c3cccc4c5ccccc5c5ccc[n]1c5c34)OC(=CC(=[O]2)C(C)(C)C)C(C)(C)C
Title of publication	Photophysical Properties of Cyclometalated Pt(II) Complexes: Counterintuitive Blue Shift in Emission with an Expanded Ligand π System
Authors of publication	Alberto Bossi; Andreas F. Rausch; Markus J. Leitl; Rafał Czerwieniec; Matthew T. Whited; Peter I. Djurovich; Hartmut Yersin; Mark E. Thompson
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	12403 - 12415
a	26.538 ± 0.008 Å
b	13.985 ± 0.004 Å
c	12.769 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4739 ± 2 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179468 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/65.	4336520.cif
102524	2014-02-21	cif/ Adding structures of 4336520 via cif-deposit CGI script.	4336520.cif